REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yky_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.219 0.000 1.064 2 V N 5.174 125.064 119.914 -0.039 0.000 2.311 2 V HA 0.393 4.505 4.120 -0.012 0.000 0.275 2 V C -0.211 175.890 176.094 0.013 0.000 1.022 2 V CA -0.545 61.798 62.300 0.071 0.000 0.830 2 V CB 0.197 32.067 31.823 0.079 0.000 1.012 2 V HN 0.559 nan 8.190 nan 0.000 0.452 3 F N 2.604 122.568 119.950 0.025 0.000 2.450 3 F HA 0.523 5.052 4.527 0.002 0.000 0.339 3 F C 1.345 177.049 175.800 -0.160 0.000 1.146 3 F CA 0.702 58.648 58.000 -0.091 0.000 1.267 3 F CB 0.756 39.645 39.000 -0.186 0.000 1.178 3 F HN 0.534 nan 8.300 nan 0.000 0.585 4 G N 1.507 110.318 108.800 0.018 0.000 2.476 4 G HA2 0.251 4.204 3.960 -0.012 0.000 0.286 4 G HA3 0.251 4.204 3.960 -0.012 0.000 0.286 4 G C 0.649 175.394 174.900 -0.259 0.000 1.177 4 G CA -0.626 44.441 45.100 -0.056 0.000 0.870 4 G HN 0.762 nan 8.290 nan 0.000 0.528 5 R N -0.074 120.280 120.500 -0.243 0.000 2.082 5 R HA -0.133 4.200 4.340 -0.012 0.000 0.234 5 R C 2.319 178.517 176.300 -0.169 0.000 1.136 5 R CA 2.229 58.148 56.100 -0.302 0.000 0.935 5 R CB -0.651 29.695 30.300 0.077 0.000 0.842 5 R HN 0.533 nan 8.270 nan 0.000 0.430 6 c N 0.549 119.115 118.600 -0.056 0.000 2.450 6 c HA -0.012 4.551 4.570 -0.012 0.000 0.279 6 c C 2.526 176.602 174.090 -0.023 0.000 1.335 6 c CA 0.690 57.007 56.329 -0.021 0.000 1.749 6 c CB -0.731 41.781 42.510 0.004 0.000 1.963 6 c HN 0.662 nan 8.230 nan 0.000 0.501 7 E N 0.707 120.902 120.200 -0.008 0.000 2.077 7 E HA -0.236 4.107 4.350 -0.012 0.000 0.193 7 E C 2.043 178.688 176.600 0.074 0.000 0.989 7 E CA 1.101 57.542 56.400 0.070 0.000 0.800 7 E CB -0.169 29.605 29.700 0.124 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.452 8 L N 0.821 122.005 121.223 -0.065 0.000 2.056 8 L HA -0.010 4.323 4.340 -0.012 0.000 0.207 8 L C 2.285 179.005 176.870 -0.251 0.000 1.078 8 L CA 2.037 56.658 54.840 -0.366 0.000 0.749 8 L CB -0.716 40.982 42.059 -0.602 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.293 122.438 122.820 -0.148 0.000 1.883 9 A HA -0.173 4.140 4.320 -0.012 0.000 0.217 9 A C 2.463 180.019 177.584 -0.047 0.000 1.186 9 A CA 2.047 54.045 52.037 -0.065 0.000 0.624 9 A CB -1.236 17.762 19.000 -0.003 0.000 0.822 9 A HN 0.575 nan 8.150 nan 0.000 0.444 10 A N -0.287 122.515 122.820 -0.029 0.000 1.902 10 A HA 0.165 4.478 4.320 -0.012 0.000 0.217 10 A C 2.521 180.103 177.584 -0.003 0.000 1.181 10 A CA 2.152 54.186 52.037 -0.005 0.000 0.623 10 A CB -1.035 17.974 19.000 0.014 0.000 0.818 10 A HN 1.085 nan 8.150 nan 0.000 0.443 11 A N -0.467 122.342 122.820 -0.017 0.000 1.902 11 A HA -0.124 4.189 4.320 -0.012 0.000 0.217 11 A C 2.271 179.856 177.584 0.001 0.000 1.181 11 A CA 1.839 53.882 52.037 0.011 0.000 0.623 11 A CB -0.554 18.399 19.000 -0.077 0.000 0.818 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 M N -0.915 118.602 119.600 -0.138 0.000 2.175 12 M HA -0.137 4.335 4.480 -0.012 0.000 0.264 12 M C 2.276 178.510 176.300 -0.110 0.000 1.063 12 M CA 1.952 57.141 55.300 -0.185 0.000 1.119 12 M CB -0.322 32.135 32.600 -0.238 0.000 1.377 12 M HN 0.470 nan 8.290 nan 0.000 0.415 13 K N 0.687 121.052 120.400 -0.059 0.000 2.057 13 K HA -0.183 4.130 4.320 -0.012 0.000 0.207 13 K C 2.179 178.759 176.600 -0.033 0.000 1.049 13 K CA 1.308 57.574 56.287 -0.035 0.000 0.931 13 K CB -0.114 32.380 32.500 -0.009 0.000 0.714 13 K HN 0.172 nan 8.250 nan 0.000 0.440 14 R N -0.209 120.281 120.500 -0.017 0.000 2.152 14 R HA -0.138 4.194 4.340 -0.012 0.000 0.232 14 R C 0.890 177.095 176.300 -0.158 0.000 1.117 14 R CA 1.625 57.685 56.100 -0.068 0.000 0.981 14 R CB -0.138 30.127 30.300 -0.059 0.000 0.870 14 R HN 0.365 nan 8.270 nan 0.000 0.451 15 H N -1.319 117.670 119.070 -0.135 0.000 2.536 15 H HA 0.220 4.768 4.556 -0.013 0.000 0.276 15 H C 0.771 175.978 175.328 -0.201 0.000 1.019 15 H CA 0.744 56.692 56.048 -0.167 0.000 1.159 15 H CB 0.782 30.419 29.762 -0.208 0.000 1.373 15 H HN 0.532 nan 8.280 nan 0.000 0.584 16 G N 0.454 109.201 108.800 -0.088 0.000 2.147 16 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.244 16 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.244 16 G C 0.911 175.727 174.900 -0.140 0.000 1.005 16 G CA 0.432 45.481 45.100 -0.085 0.000 0.713 16 G HN 0.463 nan 8.290 nan 0.000 0.515 17 L N -0.250 120.817 121.223 -0.260 0.000 2.375 17 L HA 0.159 4.492 4.340 -0.012 0.000 0.215 17 L C 1.353 178.141 176.870 -0.135 0.000 1.108 17 L CA 0.419 54.976 54.840 -0.472 0.000 0.830 17 L CB 0.032 41.515 42.059 -0.959 0.000 0.959 17 L HN 0.306 nan 8.230 nan 0.000 0.457 18 D N 1.149 121.546 120.400 -0.004 0.000 2.389 18 D HA -0.038 4.595 4.640 -0.012 0.000 0.263 18 D C 0.441 176.848 176.300 0.178 0.000 1.255 18 D CA 0.590 54.666 54.000 0.127 0.000 0.914 18 D CB -0.111 40.737 40.800 0.081 0.000 1.116 18 D HN 0.187 nan 8.370 nan 0.000 0.502 19 N N 1.711 120.568 118.700 0.263 0.000 2.850 19 N HA -0.311 4.422 4.740 -0.012 0.000 0.249 19 N C -0.827 174.821 175.510 0.231 0.000 1.060 19 N CA 0.052 53.228 53.050 0.210 0.000 0.825 19 N CB -1.408 37.147 38.487 0.113 0.000 1.132 19 N HN 0.482 nan 8.380 nan 0.000 0.564 20 Y N 2.317 122.750 120.300 0.221 0.000 2.569 20 Y HA 0.046 4.590 4.550 -0.011 0.000 0.332 20 Y C 1.098 177.182 175.900 0.307 0.000 1.120 20 Y CA 0.398 58.608 58.100 0.185 0.000 1.416 20 Y CB 0.342 38.846 38.460 0.073 0.000 1.210 20 Y HN 0.022 nan 8.280 nan 0.000 0.528 21 R N 3.978 124.291 120.500 -0.312 0.000 3.758 21 R HA -0.207 4.126 4.340 -0.012 0.000 0.299 21 R C 1.007 177.296 176.300 -0.018 0.000 1.182 21 R CA 0.995 57.016 56.100 -0.132 0.000 0.809 21 R CB -2.124 28.196 30.300 0.033 0.000 1.249 21 R HN 1.453 nan 8.270 nan 0.000 0.497 22 G N -1.585 107.190 108.800 -0.041 0.000 2.179 22 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.260 22 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.260 22 G C -0.228 174.537 174.900 -0.226 0.000 0.977 22 G CA 0.459 45.470 45.100 -0.150 0.000 0.641 22 G HN 0.362 nan 8.290 nan 0.000 0.533 23 Y N 2.473 122.833 120.300 0.101 0.000 2.404 23 Y HA 0.521 5.063 4.550 -0.012 0.000 0.344 23 Y C 1.254 177.265 175.900 0.185 0.000 0.970 23 Y CA -0.275 57.856 58.100 0.052 0.000 1.180 23 Y CB 1.067 39.420 38.460 -0.179 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.836 118.670 115.700 0.223 0.000 2.573 24 S HA -0.008 4.455 4.470 -0.012 0.000 0.277 24 S C 1.359 176.144 174.600 0.309 0.000 1.346 24 S CA -0.673 57.663 58.200 0.226 0.000 1.034 24 S CB 0.692 63.986 63.200 0.156 0.000 0.879 24 S HN 0.905 nan 8.310 nan 0.000 0.528 25 L N 2.130 123.530 121.223 0.295 0.000 2.051 25 L HA -0.145 4.188 4.340 -0.012 0.000 0.214 25 L C 2.656 179.690 176.870 0.273 0.000 1.076 25 L CA 2.021 57.049 54.840 0.313 0.000 0.758 25 L CB -1.345 40.821 42.059 0.179 0.000 0.890 25 L HN 1.057 nan 8.230 nan 0.000 0.433 26 G N -0.621 108.313 108.800 0.224 0.000 2.475 26 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.220 26 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.220 26 G C 1.339 176.339 174.900 0.166 0.000 1.125 26 G CA 0.935 46.180 45.100 0.241 0.000 0.755 26 G HN 0.435 nan 8.290 nan 0.000 0.565 27 N N 0.136 118.907 118.700 0.118 0.000 2.120 27 N HA -0.107 4.626 4.740 -0.012 0.000 0.188 27 N C 1.991 177.360 175.510 -0.236 0.000 1.024 27 N CA 1.254 54.314 53.050 0.016 0.000 0.852 27 N CB -0.284 38.164 38.487 -0.066 0.000 1.003 27 N HN 0.607 nan 8.380 nan 0.000 0.424 28 W N 1.118 122.346 121.300 -0.120 0.000 2.418 28 W HA -0.011 4.641 4.660 -0.012 0.000 0.292 28 W C 2.326 178.699 176.519 -0.243 0.000 1.213 28 W CA 0.021 57.206 57.345 -0.267 0.000 1.283 28 W CB -0.716 28.595 29.460 -0.250 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.426 119.514 119.914 0.042 0.000 2.427 29 V HA -0.314 3.798 4.120 -0.012 0.000 0.248 29 V C 2.170 178.065 176.094 -0.331 0.000 1.051 29 V CA 1.697 63.986 62.300 -0.018 0.000 1.048 29 V CB -1.129 30.753 31.823 0.097 0.000 0.666 29 V HN 0.427 nan 8.190 nan 0.000 0.456 30 c N 0.454 118.685 118.600 -0.615 0.000 2.429 30 c HA -0.081 4.482 4.570 -0.012 0.000 0.277 30 c C 3.091 176.814 174.090 -0.611 0.000 1.262 30 c CA 0.889 56.523 56.329 -1.159 0.000 1.733 30 c CB -1.161 40.886 42.510 -0.771 0.000 2.010 30 c HN 0.576 nan 8.230 nan 0.000 0.483 31 A N 0.400 123.054 122.820 -0.277 0.000 1.902 31 A HA 0.093 4.406 4.320 -0.012 0.000 0.217 31 A C 2.483 179.926 177.584 -0.235 0.000 1.181 31 A CA 2.270 54.201 52.037 -0.177 0.000 0.623 31 A CB -1.199 17.592 19.000 -0.348 0.000 0.818 31 A HN 0.846 nan 8.150 nan 0.000 0.443 32 A N -0.039 122.636 122.820 -0.241 0.000 1.902 32 A HA -0.160 4.153 4.320 -0.012 0.000 0.217 32 A C 2.064 179.442 177.584 -0.343 0.000 1.181 32 A CA 2.414 54.361 52.037 -0.151 0.000 0.623 32 A CB -0.431 18.590 19.000 0.035 0.000 0.818 32 A HN 0.490 nan 8.150 nan 0.000 0.443 33 K N -0.270 119.689 120.400 -0.734 0.000 2.032 33 K HA -0.101 4.212 4.320 -0.012 0.000 0.209 33 K C 1.398 177.496 176.600 -0.837 0.000 1.048 33 K CA 2.059 57.534 56.287 -1.354 0.000 0.927 33 K CB -0.703 30.771 32.500 -1.708 0.000 0.712 33 K HN 0.474 nan 8.250 nan 0.000 0.441 34 F N 0.493 120.225 119.950 -0.364 0.000 2.512 34 F HA 0.069 4.590 4.527 -0.010 0.000 0.296 34 F C 2.145 177.875 175.800 -0.116 0.000 1.110 34 F CA 0.130 58.012 58.000 -0.197 0.000 1.446 34 F CB 0.195 39.107 39.000 -0.147 0.000 1.092 34 F HN 0.060 nan 8.300 nan 0.000 0.554 35 E N -0.070 120.147 120.200 0.028 0.000 2.086 35 E HA -0.072 4.271 4.350 -0.012 0.000 0.190 35 E C 1.894 178.511 176.600 0.029 0.000 0.975 35 E CA 1.528 57.966 56.400 0.064 0.000 0.813 35 E CB -0.107 29.643 29.700 0.084 0.000 0.768 35 E HN 0.363 nan 8.360 nan 0.000 0.457 36 S N -0.798 114.884 115.700 -0.030 0.000 2.787 36 S HA 0.099 4.562 4.470 -0.012 0.000 0.255 36 S C 0.422 174.995 174.600 -0.045 0.000 1.051 36 S CA 0.195 58.392 58.200 -0.007 0.000 1.124 36 S CB 0.189 63.412 63.200 0.039 0.000 1.104 36 S HN 0.100 nan 8.310 nan 0.000 0.623 37 N N 1.120 119.707 118.700 -0.188 0.000 2.754 37 N HA -0.223 4.509 4.740 -0.012 0.000 0.248 37 N C -0.417 175.016 175.510 -0.129 0.000 1.093 37 N CA 0.878 53.760 53.050 -0.281 0.000 0.699 37 N CB -2.375 36.053 38.487 -0.098 0.000 1.016 37 N HN 0.542 nan 8.380 nan 0.000 0.552 38 F N -3.864 116.081 119.950 -0.009 0.000 3.006 38 F HA -0.272 4.248 4.527 -0.012 0.000 0.289 38 F C 0.764 176.637 175.800 0.120 0.000 0.772 38 F CA 0.800 58.827 58.000 0.046 0.000 1.162 38 F CB -2.087 36.962 39.000 0.081 0.000 1.382 38 F HN 0.446 nan 8.300 nan 0.000 0.406 39 N N 0.817 119.654 118.700 0.228 0.000 2.437 39 N HA 0.290 5.023 4.740 -0.012 0.000 0.259 39 N C 1.186 176.794 175.510 0.163 0.000 0.983 39 N CA 0.593 53.750 53.050 0.178 0.000 0.937 39 N CB 1.248 39.801 38.487 0.110 0.000 1.122 39 N HN 0.201 nan 8.380 nan 0.000 0.499 40 T N 0.697 115.364 114.554 0.187 0.000 2.962 40 T HA -0.110 4.232 4.350 -0.012 0.000 0.270 40 T C 0.957 175.731 174.700 0.123 0.000 1.088 40 T CA 1.167 63.364 62.100 0.162 0.000 1.127 40 T CB -0.063 68.914 68.868 0.182 0.000 0.883 40 T HN 0.577 nan 8.240 nan 0.000 0.493 41 Q N 0.837 120.700 119.800 0.105 0.000 2.320 41 Q HA 0.466 4.799 4.340 -0.012 0.000 0.201 41 Q C 0.735 176.783 176.000 0.081 0.000 0.910 41 Q CA -0.254 55.605 55.803 0.092 0.000 0.946 41 Q CB 0.175 28.955 28.738 0.071 0.000 1.062 41 Q HN 0.684 nan 8.270 nan 0.000 0.503 42 A N 1.853 124.720 122.820 0.077 0.000 2.520 42 A HA 0.280 4.593 4.320 -0.012 0.000 0.245 42 A C 0.408 178.003 177.584 0.019 0.000 1.072 42 A CA 0.292 52.357 52.037 0.048 0.000 0.761 42 A CB 0.120 19.149 19.000 0.049 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.439 114.972 114.554 -0.034 0.000 2.909 43 T HA 0.704 5.047 4.350 -0.012 0.000 0.299 43 T C -1.013 173.610 174.700 -0.129 0.000 1.073 43 T CA -1.066 60.942 62.100 -0.153 0.000 0.999 43 T CB 1.570 70.328 68.868 -0.182 0.000 1.098 43 T HN 0.571 nan 8.240 nan 0.000 0.477 44 N N 1.028 119.621 118.700 -0.179 0.000 2.455 44 N HA 0.368 5.101 4.740 -0.012 0.000 0.285 44 N C -1.331 174.108 175.510 -0.119 0.000 1.080 44 N CA -0.722 52.266 53.050 -0.104 0.000 0.932 44 N CB 2.893 41.351 38.487 -0.049 0.000 1.610 44 N HN 0.576 nan 8.380 nan 0.000 0.493 45 R N 1.208 121.660 120.500 -0.081 0.000 2.410 45 R HA 0.341 4.674 4.340 -0.012 0.000 0.288 45 R C -0.428 175.853 176.300 -0.032 0.000 1.051 45 R CA -0.051 56.012 56.100 -0.061 0.000 1.021 45 R CB 0.298 30.573 30.300 -0.042 0.000 1.032 45 R HN 0.562 nan 8.270 nan 0.000 0.481 46 N N -0.413 118.274 118.700 -0.021 0.000 2.477 46 N HA 0.167 4.900 4.740 -0.012 0.000 0.284 46 N C 0.518 176.025 175.510 -0.005 0.000 1.182 46 N CA -0.211 52.837 53.050 -0.004 0.000 0.949 46 N CB 1.395 39.888 38.487 0.009 0.000 1.204 46 N HN 0.730 nan 8.380 nan 0.000 0.526 47 T N -2.650 111.905 114.554 0.001 0.000 2.833 47 T HA -0.196 4.147 4.350 -0.012 0.000 0.269 47 T C 1.119 175.816 174.700 -0.006 0.000 1.054 47 T CA 1.283 63.382 62.100 -0.002 0.000 1.135 47 T CB -0.340 68.529 68.868 0.003 0.000 0.869 47 T HN 0.688 nan 8.240 nan 0.000 0.466 48 D N 1.310 121.706 120.400 -0.007 0.000 2.363 48 D HA 0.174 4.807 4.640 -0.012 0.000 0.226 48 D C 1.677 177.959 176.300 -0.030 0.000 1.020 48 D CA 0.738 54.727 54.000 -0.019 0.000 0.892 48 D CB -0.757 40.030 40.800 -0.023 0.000 0.900 48 D HN 0.663 nan 8.370 nan 0.000 0.531 49 G N 0.089 108.876 108.800 -0.021 0.000 2.213 49 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.236 49 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.236 49 G C 0.465 175.355 174.900 -0.017 0.000 0.991 49 G CA 0.412 45.499 45.100 -0.021 0.000 0.629 49 G HN 0.807 nan 8.290 nan 0.000 0.517 50 S N -0.306 115.381 115.700 -0.021 0.000 2.624 50 S HA 0.749 5.212 4.470 -0.012 0.000 0.263 50 S C 0.005 174.612 174.600 0.010 0.000 1.287 50 S CA 0.727 58.926 58.200 -0.001 0.000 0.990 50 S CB 1.993 65.183 63.200 -0.016 0.000 0.950 50 S HN 0.740 nan 8.310 nan 0.000 0.561 51 T N 1.151 115.732 114.554 0.044 0.000 2.909 51 T HA 0.487 4.829 4.350 -0.012 0.000 0.299 51 T C -1.659 172.974 174.700 -0.112 0.000 1.073 51 T CA -0.721 61.320 62.100 -0.099 0.000 0.999 51 T CB 1.485 70.217 68.868 -0.228 0.000 1.098 51 T HN 0.623 nan 8.240 nan 0.000 0.477 52 D N 1.352 121.616 120.400 -0.225 0.000 2.168 52 D HA 0.461 5.093 4.640 -0.012 0.000 0.246 52 D C -0.946 175.196 176.300 -0.265 0.000 1.050 52 D CA -0.016 53.940 54.000 -0.072 0.000 0.857 52 D CB 1.137 41.944 40.800 0.011 0.000 1.169 52 D HN 0.428 nan 8.370 nan 0.000 0.453 53 Y N 0.145 120.504 120.300 0.098 0.000 2.462 53 Y HA 0.519 5.061 4.550 -0.014 0.000 0.346 53 Y C 1.106 177.058 175.900 0.087 0.000 0.976 53 Y CA -0.512 57.638 58.100 0.084 0.000 1.044 53 Y CB 2.246 40.752 38.460 0.077 0.000 1.230 53 Y HN 0.632 nan 8.280 nan 0.000 0.455 54 G N 1.614 110.547 108.800 0.221 0.000 2.741 54 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.222 54 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.222 54 G C 0.423 175.395 174.900 0.119 0.000 1.364 54 G CA -0.038 45.156 45.100 0.158 0.000 0.866 54 G HN 0.793 nan 8.290 nan 0.000 0.555 55 I N -0.209 120.416 120.570 0.092 0.000 2.248 55 I HA -0.039 4.123 4.170 -0.012 0.000 0.248 55 I C 2.129 178.272 176.117 0.043 0.000 1.107 55 I CA 2.033 63.371 61.300 0.063 0.000 1.373 55 I CB -0.137 37.867 38.000 0.005 0.000 1.055 55 I HN 0.413 nan 8.210 nan 0.000 0.418 56 L N 0.323 121.591 121.223 0.075 0.000 2.857 56 L HA 0.216 4.549 4.340 -0.012 0.000 0.249 56 L C 0.107 177.176 176.870 0.332 0.000 1.172 56 L CA -0.157 54.757 54.840 0.123 0.000 0.980 56 L CB -0.017 42.093 42.059 0.085 0.000 1.299 56 L HN 0.160 nan 8.230 nan 0.000 0.535 57 Q N 1.167 121.105 119.800 0.229 0.000 2.443 57 Q HA -0.189 4.144 4.340 -0.012 0.000 0.337 57 Q C -0.141 176.008 176.000 0.249 0.000 1.401 57 Q CA 0.977 56.911 55.803 0.218 0.000 0.943 57 Q CB -1.612 27.241 28.738 0.191 0.000 1.177 57 Q HN 0.509 nan 8.270 nan 0.000 0.394 58 I N 1.132 121.858 120.570 0.259 0.000 2.496 58 I HA 0.040 4.203 4.170 -0.012 0.000 0.285 58 I C 1.326 177.636 176.117 0.321 0.000 1.080 58 I CA 0.031 61.467 61.300 0.226 0.000 1.404 58 I CB 0.486 38.595 38.000 0.182 0.000 1.403 58 I HN 0.177 nan 8.210 nan 0.000 0.539 59 N N 4.013 122.930 118.700 0.362 0.000 2.520 59 N HA -0.001 4.732 4.740 -0.012 0.000 0.273 59 N C 0.968 176.703 175.510 0.375 0.000 1.155 59 N CA -0.051 53.218 53.050 0.365 0.000 0.967 59 N CB 1.260 39.950 38.487 0.339 0.000 1.092 59 N HN 0.706 nan 8.380 nan 0.000 0.457 60 S N 3.050 118.917 115.700 0.279 0.000 2.561 60 S HA -0.065 4.397 4.470 -0.012 0.000 0.225 60 S C 1.667 176.258 174.600 -0.014 0.000 0.977 60 S CA 0.144 58.448 58.200 0.174 0.000 0.926 60 S CB 0.093 63.432 63.200 0.232 0.000 0.769 60 S HN 0.645 nan 8.310 nan 0.000 0.533 61 R N 0.577 121.014 120.500 -0.106 0.000 2.092 61 R HA 0.046 4.379 4.340 -0.012 0.000 0.231 61 R C 0.880 176.733 176.300 -0.746 0.000 1.119 61 R CA 1.707 57.518 56.100 -0.481 0.000 0.970 61 R CB -0.426 29.503 30.300 -0.618 0.000 0.864 61 R HN 0.670 nan 8.270 nan 0.000 0.440 62 W N -3.638 117.477 121.300 -0.308 0.000 2.974 62 W HA 0.289 4.942 4.660 -0.013 0.000 0.250 62 W C 1.071 177.141 176.519 -0.749 0.000 1.074 62 W CA -0.723 56.224 57.345 -0.663 0.000 1.410 62 W CB -0.278 28.508 29.460 -1.124 0.000 0.846 62 W HN -0.027 nan 8.180 nan 0.000 0.680 63 W N 0.503 121.924 121.300 0.200 0.000 2.808 63 W HA 0.290 4.943 4.660 -0.012 0.000 0.266 63 W C 0.851 177.404 176.519 0.057 0.000 1.247 63 W CA 0.153 57.568 57.345 0.116 0.000 1.440 63 W CB -0.233 29.287 29.460 0.100 0.000 1.040 63 W HN -0.276 nan 8.180 nan 0.000 0.606 64 c N -0.719 117.999 118.600 0.197 0.000 3.171 64 c HA 0.672 5.234 4.570 -0.012 0.000 0.308 64 c C -0.663 173.426 174.090 -0.002 0.000 1.334 64 c CA -1.388 54.987 56.329 0.076 0.000 1.473 64 c CB 1.015 43.542 42.510 0.028 0.000 1.866 64 c HN 0.165 nan 8.230 nan 0.000 0.465 65 N N 0.775 119.450 118.700 -0.041 0.000 2.425 65 N HA 0.495 5.228 4.740 -0.012 0.000 0.268 65 N C -0.001 175.453 175.510 -0.093 0.000 0.991 65 N CA -0.090 52.927 53.050 -0.055 0.000 0.931 65 N CB 1.055 39.518 38.487 -0.040 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.178 122.535 120.400 -0.071 0.000 2.469 66 D HA 0.192 4.824 4.640 -0.012 0.000 0.215 66 D C 1.064 177.355 176.300 -0.015 0.000 1.154 66 D CA 0.126 54.085 54.000 -0.068 0.000 0.832 66 D CB -0.384 40.405 40.800 -0.018 0.000 1.008 66 D HN 0.707 nan 8.370 nan 0.000 0.506 67 G N 2.175 110.962 108.800 -0.021 0.000 2.196 67 G HA2 -0.394 3.559 3.960 -0.012 0.000 0.268 67 G HA3 -0.394 3.559 3.960 -0.012 0.000 0.268 67 G C 0.861 175.758 174.900 -0.006 0.000 0.975 67 G CA 0.646 45.737 45.100 -0.014 0.000 0.648 67 G HN 0.673 nan 8.290 nan 0.000 0.538 68 R N -1.169 119.333 120.500 0.004 0.000 2.592 68 R HA 0.405 4.738 4.340 -0.012 0.000 0.439 68 R C -0.369 175.929 176.300 -0.004 0.000 0.995 68 R CA 0.244 56.347 56.100 0.005 0.000 1.141 68 R CB 0.028 30.342 30.300 0.023 0.000 1.495 68 R HN 0.142 nan 8.270 nan 0.000 0.579 69 T N 2.803 117.344 114.554 -0.022 0.000 3.155 69 T HA 0.335 4.678 4.350 -0.012 0.000 0.384 69 T C -2.631 172.020 174.700 -0.080 0.000 1.351 69 T CA -1.491 60.580 62.100 -0.050 0.000 1.198 69 T CB 1.496 70.332 68.868 -0.054 0.000 1.106 69 T HN 0.028 nan 8.240 nan 0.000 0.564 70 P HA 0.162 nan 4.420 nan 0.000 0.263 70 P C 1.078 178.312 177.300 -0.111 0.000 1.175 70 P CA 0.881 63.934 63.100 -0.077 0.000 0.761 70 P CB 0.252 31.916 31.700 -0.061 0.000 0.794 71 G N 1.994 110.732 108.800 -0.104 0.000 2.305 71 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.287 71 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.287 71 G C 0.276 175.057 174.900 -0.199 0.000 1.036 71 G CA 0.381 45.404 45.100 -0.127 0.000 0.887 71 G HN 0.770 nan 8.290 nan 0.000 0.505 72 S N -1.202 114.376 115.700 -0.203 0.000 2.722 72 S HA 0.882 5.345 4.470 -0.012 0.000 0.292 72 S C 0.301 174.771 174.600 -0.218 0.000 1.135 72 S CA -1.055 56.969 58.200 -0.294 0.000 1.003 72 S CB 2.394 65.436 63.200 -0.262 0.000 1.067 72 S HN 0.382 nan 8.310 nan 0.000 0.546 73 R N 0.842 121.193 120.500 -0.247 0.000 2.643 73 R HA 0.448 4.780 4.340 -0.012 0.000 0.272 73 R C -0.671 175.573 176.300 -0.094 0.000 0.995 73 R CA -0.632 55.392 56.100 -0.127 0.000 1.032 73 R CB 0.656 30.919 30.300 -0.061 0.000 1.126 73 R HN 0.815 nan 8.270 nan 0.000 0.505 74 N N 2.177 120.851 118.700 -0.042 0.000 2.757 74 N HA 0.073 4.805 4.740 -0.012 0.000 0.296 74 N C 0.311 175.846 175.510 0.041 0.000 1.874 74 N CA -0.061 52.991 53.050 0.004 0.000 0.885 74 N CB 0.204 38.691 38.487 -0.001 0.000 1.242 74 N HN 0.324 nan 8.380 nan 0.000 0.488 75 L N -0.122 121.124 121.223 0.040 0.000 2.127 75 L HA -0.087 4.246 4.340 -0.012 0.000 0.211 75 L C 1.843 178.838 176.870 0.209 0.000 1.089 75 L CA 1.261 56.161 54.840 0.101 0.000 0.757 75 L CB -0.593 41.472 42.059 0.010 0.000 0.899 75 L HN 0.504 nan 8.230 nan 0.000 0.434 76 c N -1.085 117.670 118.600 0.259 0.000 2.626 76 c HA 0.200 4.763 4.570 -0.012 0.000 0.266 76 c C 1.270 175.426 174.090 0.110 0.000 1.317 76 c CA -0.374 56.075 56.329 0.201 0.000 1.716 76 c CB -1.796 40.843 42.510 0.214 0.000 1.819 76 c HN 0.772 nan 8.230 nan 0.000 0.578 77 N N 0.357 119.109 118.700 0.088 0.000 2.696 77 N HA -0.222 4.511 4.740 -0.012 0.000 0.256 77 N C -1.046 174.485 175.510 0.034 0.000 1.031 77 N CA 0.568 53.647 53.050 0.048 0.000 0.730 77 N CB -1.022 37.490 38.487 0.042 0.000 0.894 77 N HN 0.536 nan 8.380 nan 0.000 0.544 78 I N -0.070 120.518 120.570 0.029 0.000 2.841 78 I HA 0.556 4.719 4.170 -0.012 0.000 0.298 78 I C -2.521 173.584 176.117 -0.019 0.000 1.304 78 I CA -2.102 59.203 61.300 0.009 0.000 1.019 78 I CB 2.088 40.098 38.000 0.017 0.000 1.282 78 I HN -0.053 nan 8.210 nan 0.000 0.432 79 P HA 0.223 nan 4.420 nan 0.000 0.275 79 P C 0.320 177.540 177.300 -0.134 0.000 1.227 79 P CA -0.246 62.807 63.100 -0.078 0.000 0.781 79 P CB 0.594 32.257 31.700 -0.062 0.000 0.906 80 c N 0.982 119.428 118.600 -0.257 0.000 2.411 80 c HA -0.146 4.417 4.570 -0.012 0.000 0.279 80 c C 2.701 176.550 174.090 -0.402 0.000 1.288 80 c CA 1.816 57.852 56.329 -0.489 0.000 1.764 80 c CB -1.787 40.016 42.510 -1.177 0.000 1.974 80 c HN 0.692 nan 8.230 nan 0.000 0.498 81 S N 1.969 117.512 115.700 -0.262 0.000 2.419 81 S HA -0.141 4.322 4.470 -0.012 0.000 0.235 81 S C 1.911 176.486 174.600 -0.041 0.000 1.019 81 S CA 1.379 59.518 58.200 -0.102 0.000 0.982 81 S CB -0.526 62.643 63.200 -0.052 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.655 124.444 122.820 -0.051 0.000 2.070 82 A HA 0.213 4.525 4.320 -0.012 0.000 0.220 82 A C 2.105 179.689 177.584 0.001 0.000 1.159 82 A CA 1.037 53.063 52.037 -0.018 0.000 0.656 82 A CB -0.726 18.262 19.000 -0.019 0.000 0.800 82 A HN 0.592 nan 8.150 nan 0.000 0.453 83 L N -0.795 120.430 121.223 0.003 0.000 2.599 83 L HA 0.084 4.417 4.340 -0.012 0.000 0.230 83 L C 1.332 178.253 176.870 0.084 0.000 1.141 83 L CA 0.163 55.030 54.840 0.046 0.000 0.877 83 L CB -0.153 41.954 42.059 0.079 0.000 1.009 83 L HN 0.354 nan 8.230 nan 0.000 0.447 84 L N -1.732 119.540 121.223 0.082 0.000 2.640 84 L HA 0.149 4.482 4.340 -0.012 0.000 0.230 84 L C 1.339 178.257 176.870 0.079 0.000 1.123 84 L CA -0.170 54.732 54.840 0.103 0.000 0.900 84 L CB 0.237 42.368 42.059 0.121 0.000 1.146 84 L HN 0.076 nan 8.230 nan 0.000 0.484 85 S N 0.071 115.806 115.700 0.059 0.000 2.576 85 S HA -0.023 4.440 4.470 -0.012 0.000 0.272 85 S C 1.563 176.208 174.600 0.074 0.000 1.352 85 S CA 0.223 58.454 58.200 0.051 0.000 1.021 85 S CB 1.034 64.255 63.200 0.035 0.000 0.887 85 S HN 0.400 nan 8.310 nan 0.000 0.542 86 S N 1.654 117.390 115.700 0.061 0.000 2.453 86 S HA -0.038 4.425 4.470 -0.012 0.000 0.231 86 S C 0.516 175.193 174.600 0.129 0.000 1.005 86 S CA 0.436 58.678 58.200 0.071 0.000 0.949 86 S CB -0.284 62.914 63.200 -0.003 0.000 0.774 86 S HN 0.799 nan 8.310 nan 0.000 0.510 87 D N 2.048 122.498 120.400 0.083 0.000 2.316 87 D HA 0.162 4.794 4.640 -0.012 0.000 0.245 87 D C 1.089 177.401 176.300 0.021 0.000 1.171 87 D CA -0.470 53.574 54.000 0.072 0.000 0.856 87 D CB 0.897 41.727 40.800 0.051 0.000 1.090 87 D HN 0.480 nan 8.370 nan 0.000 0.476 88 I N 1.076 121.615 120.570 -0.052 0.000 3.564 88 I HA -0.041 4.122 4.170 -0.012 0.000 0.294 88 I C 1.293 177.231 176.117 -0.297 0.000 1.289 88 I CA -0.176 61.011 61.300 -0.189 0.000 1.325 88 I CB -0.195 37.605 38.000 -0.333 0.000 1.039 88 I HN 0.094 nan 8.210 nan 0.000 0.474 89 T N 2.078 116.488 114.554 -0.240 0.000 2.624 89 T HA -0.266 4.076 4.350 -0.012 0.000 0.268 89 T C 2.181 176.819 174.700 -0.104 0.000 1.041 89 T CA 2.261 64.272 62.100 -0.149 0.000 1.159 89 T CB -0.355 68.552 68.868 0.064 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.434 90 A N 1.181 123.964 122.820 -0.063 0.000 1.883 90 A HA -0.132 4.181 4.320 -0.012 0.000 0.217 90 A C 2.650 180.198 177.584 -0.060 0.000 1.186 90 A CA 2.177 54.188 52.037 -0.042 0.000 0.624 90 A CB -0.968 18.022 19.000 -0.017 0.000 0.822 90 A HN 0.453 nan 8.150 nan 0.000 0.444 91 S N -0.637 115.016 115.700 -0.078 0.000 2.368 91 S HA -0.120 4.343 4.470 -0.012 0.000 0.225 91 S C 1.918 176.433 174.600 -0.141 0.000 1.030 91 S CA 1.388 59.543 58.200 -0.075 0.000 0.999 91 S CB -0.448 62.709 63.200 -0.072 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.738 122.513 119.914 -0.233 0.000 2.295 92 V HA -0.224 3.889 4.120 -0.012 0.000 0.246 92 V C 1.913 177.838 176.094 -0.282 0.000 1.049 92 V CA 1.771 63.875 62.300 -0.326 0.000 1.024 92 V CB -0.919 30.669 31.823 -0.392 0.000 0.648 92 V HN 0.523 nan 8.190 nan 0.000 0.447 93 N N -0.957 117.632 118.700 -0.185 0.000 2.166 93 N HA -0.227 4.506 4.740 -0.012 0.000 0.186 93 N C 1.898 177.339 175.510 -0.114 0.000 1.019 93 N CA 1.531 54.495 53.050 -0.143 0.000 0.856 93 N CB -0.266 38.179 38.487 -0.071 0.000 0.993 93 N HN 0.523 nan 8.380 nan 0.000 0.426 94 c N 0.862 119.411 118.600 -0.085 0.000 2.457 94 c HA 0.142 4.705 4.570 -0.012 0.000 0.278 94 c C 2.903 176.914 174.090 -0.132 0.000 1.309 94 c CA 0.735 57.026 56.329 -0.062 0.000 1.735 94 c CB -1.099 41.403 42.510 -0.013 0.000 1.992 94 c HN 0.460 nan 8.230 nan 0.000 0.493 95 A N 0.379 123.141 122.820 -0.097 0.000 1.940 95 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 95 A C 2.194 179.775 177.584 -0.004 0.000 1.176 95 A CA 1.800 53.860 52.037 0.038 0.000 0.631 95 A CB -0.573 18.427 19.000 0.000 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.654 119.628 120.400 -0.197 0.000 2.097 96 K HA -0.158 4.155 4.320 -0.012 0.000 0.206 96 K C 2.130 178.762 176.600 0.054 0.000 1.049 96 K CA 1.604 57.768 56.287 -0.206 0.000 0.933 96 K CB -0.093 32.098 32.500 -0.515 0.000 0.717 96 K HN 0.340 nan 8.250 nan 0.000 0.442 97 K N 1.324 121.710 120.400 -0.022 0.000 2.025 97 K HA -0.022 4.290 4.320 -0.012 0.000 0.207 97 K C 1.807 178.366 176.600 -0.067 0.000 1.049 97 K CA 0.996 57.296 56.287 0.021 0.000 0.933 97 K CB -0.058 32.473 32.500 0.051 0.000 0.714 97 K HN 0.029 nan 8.250 nan 0.000 0.438 98 I N -0.304 120.049 120.570 -0.361 0.000 2.179 98 I HA -0.258 3.905 4.170 -0.012 0.000 0.242 98 I C 2.128 178.126 176.117 -0.198 0.000 1.088 98 I CA 1.067 61.986 61.300 -0.635 0.000 1.357 98 I CB -0.319 37.056 38.000 -1.041 0.000 1.051 98 I HN 0.015 nan 8.210 nan 0.000 0.409 99 V N -0.012 119.936 119.914 0.057 0.000 2.913 99 V HA -0.186 3.927 4.120 -0.012 0.000 0.260 99 V C 2.029 178.216 176.094 0.155 0.000 1.098 99 V CA 2.008 64.410 62.300 0.170 0.000 1.121 99 V CB -0.121 31.944 31.823 0.403 0.000 0.714 99 V HN 0.375 nan 8.190 nan 0.000 0.487 100 S N -0.388 115.406 115.700 0.157 0.000 2.575 100 S HA -0.010 4.453 4.470 -0.012 0.000 0.215 100 S C 1.407 176.061 174.600 0.090 0.000 0.966 100 S CA 0.536 58.815 58.200 0.131 0.000 0.911 100 S CB -0.083 63.211 63.200 0.155 0.000 0.780 100 S HN 0.715 nan 8.310 nan 0.000 0.514 101 D N 1.612 122.058 120.400 0.075 0.000 2.263 101 D HA -0.018 4.614 4.640 -0.012 0.000 0.208 101 D C 1.584 177.909 176.300 0.041 0.000 0.971 101 D CA 1.388 55.434 54.000 0.076 0.000 0.867 101 D CB -0.169 40.688 40.800 0.095 0.000 0.929 101 D HN 0.493 nan 8.370 nan 0.000 0.492 102 G N -0.420 108.403 108.800 0.040 0.000 2.380 102 G HA2 -0.215 3.737 3.960 -0.012 0.000 0.197 102 G HA3 -0.215 3.737 3.960 -0.012 0.000 0.197 102 G C 0.955 175.874 174.900 0.032 0.000 1.001 102 G CA 0.149 45.267 45.100 0.031 0.000 0.668 102 G HN 0.283 nan 8.290 nan 0.000 0.483 103 N N 1.662 120.374 118.700 0.020 0.000 2.230 103 N HA 0.361 5.094 4.740 -0.012 0.000 0.202 103 N C 1.595 177.126 175.510 0.035 0.000 1.119 103 N CA 1.363 54.427 53.050 0.023 0.000 0.851 103 N CB 0.810 39.293 38.487 -0.007 0.000 0.990 103 N HN 1.279 nan 8.380 nan 0.000 0.497 104 G N 1.983 110.809 108.800 0.043 0.000 2.574 104 G HA2 -0.350 3.603 3.960 -0.012 0.000 0.282 104 G HA3 -0.350 3.603 3.960 -0.012 0.000 0.282 104 G C 0.766 175.545 174.900 -0.202 0.000 1.257 104 G CA 0.318 45.434 45.100 0.026 0.000 0.956 104 G HN 0.254 nan 8.290 nan 0.000 0.560 105 M N 1.513 120.723 119.600 -0.650 0.000 2.659 105 M HA 0.033 4.506 4.480 -0.012 0.000 0.243 105 M C 1.947 178.110 176.300 -0.228 0.000 1.111 105 M CA 0.412 55.217 55.300 -0.826 0.000 1.070 105 M CB -0.356 30.819 32.600 -2.375 0.000 1.525 105 M HN 0.464 nan 8.290 nan 0.000 0.517 106 N N 0.955 119.664 118.700 0.016 0.000 2.520 106 N HA -0.059 4.674 4.740 -0.012 0.000 0.185 106 N C 1.598 177.179 175.510 0.119 0.000 1.068 106 N CA 0.929 54.133 53.050 0.257 0.000 0.911 106 N CB 0.031 38.646 38.487 0.214 0.000 0.961 106 N HN 0.354 nan 8.380 nan 0.000 0.446 107 A N 0.195 122.983 122.820 -0.053 0.000 2.019 107 A HA -0.099 4.214 4.320 -0.012 0.000 0.219 107 A C 0.681 178.097 177.584 -0.280 0.000 1.164 107 A CA 0.485 52.366 52.037 -0.259 0.000 0.644 107 A CB -0.202 18.446 19.000 -0.586 0.000 0.805 107 A HN 0.281 nan 8.150 nan 0.000 0.449 108 W N 0.047 121.345 121.300 -0.002 0.000 2.311 108 W HA 0.337 4.990 4.660 -0.012 0.000 0.317 108 W C 1.154 177.747 176.519 0.123 0.000 1.065 108 W CA -0.724 56.648 57.345 0.045 0.000 1.364 108 W CB 1.023 30.484 29.460 0.001 0.000 1.233 108 W HN 0.063 nan 8.180 nan 0.000 0.409 109 V N 5.039 125.094 119.914 0.235 0.000 2.324 109 V HA -0.334 3.779 4.120 -0.012 0.000 0.250 109 V C 2.037 178.227 176.094 0.160 0.000 1.060 109 V CA 3.069 65.469 62.300 0.166 0.000 1.042 109 V CB -0.375 31.509 31.823 0.101 0.000 0.650 109 V HN 0.601 nan 8.190 nan 0.000 0.450 110 A N -1.296 121.638 122.820 0.189 0.000 1.933 110 A HA -0.261 4.052 4.320 -0.012 0.000 0.218 110 A C 1.936 179.599 177.584 0.131 0.000 1.175 110 A CA 1.904 54.018 52.037 0.127 0.000 0.628 110 A CB -1.060 18.041 19.000 0.169 0.000 0.814 110 A HN 0.882 nan 8.150 nan 0.000 0.444 111 W N 0.807 122.141 121.300 0.057 0.000 2.379 111 W HA -0.144 4.508 4.660 -0.013 0.000 0.307 111 W C 2.337 178.859 176.519 0.006 0.000 1.200 111 W CA 1.856 59.200 57.345 -0.002 0.000 1.297 111 W CB -0.147 29.277 29.460 -0.059 0.000 1.140 111 W HN 0.225 nan 8.180 nan 0.000 0.507 112 R N -0.143 120.417 120.500 0.100 0.000 2.081 112 R HA -0.160 4.172 4.340 -0.012 0.000 0.235 112 R C 1.692 177.865 176.300 -0.212 0.000 1.131 112 R CA 1.654 57.691 56.100 -0.105 0.000 0.960 112 R CB -0.760 29.605 30.300 0.107 0.000 0.856 112 R HN 0.255 nan 8.270 nan 0.000 0.436 113 N N 0.110 118.733 118.700 -0.130 0.000 2.424 113 N HA -0.007 4.726 4.740 -0.012 0.000 0.178 113 N C 1.082 176.467 175.510 -0.209 0.000 1.060 113 N CA 0.740 53.702 53.050 -0.147 0.000 0.901 113 N CB 0.355 38.783 38.487 -0.098 0.000 0.979 113 N HN 0.261 nan 8.380 nan 0.000 0.451 114 R N -1.494 118.853 120.500 -0.254 0.000 2.521 114 R HA 0.332 4.665 4.340 -0.012 0.000 0.289 114 R C 0.850 177.038 176.300 -0.186 0.000 0.936 114 R CA 0.011 55.926 56.100 -0.308 0.000 1.089 114 R CB 0.495 30.420 30.300 -0.624 0.000 1.348 114 R HN 0.103 nan 8.270 nan 0.000 0.536 115 c N 0.443 118.866 118.600 -0.294 0.000 2.553 115 c HA 0.190 4.753 4.570 -0.012 0.000 0.447 115 c C 0.975 174.766 174.090 -0.498 0.000 1.351 115 c CA -0.449 55.707 56.329 -0.288 0.000 2.354 115 c CB 0.147 42.470 42.510 -0.313 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.360 121.159 120.400 -1.001 0.000 2.491 116 K HA 0.291 4.604 4.320 -0.012 0.000 0.279 116 K C 1.112 177.493 176.600 -0.366 0.000 1.026 116 K CA 1.312 57.057 56.287 -0.904 0.000 1.070 116 K CB -0.222 31.615 32.500 -1.104 0.000 0.887 116 K HN 0.682 nan 8.250 nan 0.000 0.481 117 G N 2.505 111.191 108.800 -0.191 0.000 2.159 117 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.256 117 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.256 117 G C 0.122 174.992 174.900 -0.050 0.000 0.977 117 G CA 0.664 45.710 45.100 -0.090 0.000 0.652 117 G HN 0.849 nan 8.290 nan 0.000 0.531 118 T N -2.644 111.889 114.554 -0.034 0.000 2.937 118 T HA 0.564 4.907 4.350 -0.012 0.000 0.283 118 T C -0.165 174.576 174.700 0.069 0.000 1.012 118 T CA 0.162 62.276 62.100 0.023 0.000 0.997 118 T CB 2.120 71.025 68.868 0.062 0.000 1.136 118 T HN 0.123 nan 8.240 nan 0.000 0.551 119 D N 1.173 121.619 120.400 0.077 0.000 2.498 119 D HA 0.147 4.780 4.640 -0.012 0.000 0.229 119 D C 1.577 177.967 176.300 0.150 0.000 1.188 119 D CA -0.338 53.711 54.000 0.082 0.000 1.028 119 D CB -0.292 40.531 40.800 0.038 0.000 1.087 119 D HN 0.526 nan 8.370 nan 0.000 0.510 120 V N 1.212 121.254 119.914 0.213 0.000 2.913 120 V HA -0.192 3.921 4.120 -0.012 0.000 0.260 120 V C 1.791 178.083 176.094 0.331 0.000 1.098 120 V CA 0.922 63.442 62.300 0.367 0.000 1.121 120 V CB -0.492 31.509 31.823 0.297 0.000 0.714 120 V HN 0.342 nan 8.190 nan 0.000 0.487 121 Q N 1.587 121.500 119.800 0.189 0.000 2.234 121 Q HA -0.059 4.274 4.340 -0.012 0.000 0.206 121 Q C 2.432 178.497 176.000 0.109 0.000 0.980 121 Q CA 1.941 57.829 55.803 0.142 0.000 0.869 121 Q CB -0.870 27.922 28.738 0.089 0.000 0.912 121 Q HN 0.779 nan 8.270 nan 0.000 0.436 122 A N -0.210 122.638 122.820 0.046 0.000 2.076 122 A HA -0.155 4.158 4.320 -0.012 0.000 0.220 122 A C 1.602 179.094 177.584 -0.153 0.000 1.160 122 A CA 0.853 52.831 52.037 -0.098 0.000 0.653 122 A CB -0.921 17.950 19.000 -0.215 0.000 0.801 122 A HN 0.465 nan 8.150 nan 0.000 0.455 123 W N -0.023 121.313 121.300 0.060 0.000 2.595 123 W HA 0.105 4.757 4.660 -0.014 0.000 0.257 123 W C 1.626 178.177 176.519 0.054 0.000 1.267 123 W CA 0.859 58.243 57.345 0.066 0.000 1.300 123 W CB -0.079 29.430 29.460 0.081 0.000 1.120 123 W HN 0.496 nan 8.180 nan 0.000 0.618 124 I N -2.340 118.359 120.570 0.214 0.000 4.081 124 I HA 0.333 4.496 4.170 -0.012 0.000 0.333 124 I C 0.976 177.138 176.117 0.076 0.000 1.413 124 I CA -0.602 60.781 61.300 0.139 0.000 1.110 124 I CB -0.346 37.733 38.000 0.132 0.000 1.082 124 I HN -0.322 nan 8.210 nan 0.000 0.402 125 R N 2.324 122.853 120.500 0.049 0.000 2.522 125 R HA 0.275 4.607 4.340 -0.012 0.000 0.284 125 R C 1.266 177.573 176.300 0.011 0.000 1.032 125 R CA 1.499 57.609 56.100 0.017 0.000 1.049 125 R CB 0.332 30.622 30.300 -0.015 0.000 0.956 125 R HN 0.589 nan 8.270 nan 0.000 0.422 126 G N 2.708 111.515 108.800 0.011 0.000 2.205 126 G HA2 -0.302 3.650 3.960 -0.012 0.000 0.261 126 G HA3 -0.302 3.650 3.960 -0.012 0.000 0.261 126 G C 0.075 174.983 174.900 0.014 0.000 0.980 126 G CA 0.135 45.240 45.100 0.008 0.000 0.632 126 G HN 0.673 nan 8.290 nan 0.000 0.533 127 c N 0.925 119.538 118.600 0.022 0.000 2.536 127 c HA 0.611 5.174 4.570 -0.012 0.000 0.396 127 c C 1.219 175.321 174.090 0.019 0.000 1.279 127 c CA -0.609 55.733 56.329 0.022 0.000 2.148 127 c CB 0.877 43.405 42.510 0.030 0.000 2.584 127 c HN 0.571 nan 8.230 nan 0.000 0.579 128 R N 3.044 123.553 120.500 0.015 0.000 2.248 128 R HA 0.541 4.874 4.340 -0.012 0.000 0.337 128 R C -0.884 175.425 176.300 0.014 0.000 1.106 128 R CA -0.042 56.066 56.100 0.013 0.000 0.959 128 R CB -0.126 30.180 30.300 0.010 0.000 1.075 128 R HN 0.737 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502